(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C34H29ClF6N2O6 — CID 135779588

About (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 135779588) has the molecular formula C34H29ClF6N2O6 and a molecular weight of 711.06 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 135779588
• Molecular Formula: C34H29ClF6N2O6
• Molecular Weight: 711.06 g/mol
• Exact Mass: 710.16
• IUPAC Name: (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: O=C1[C@@H]2[C@@H](CC(CO)=C([C@H](O)CC/C(=C/c3ccc(O)cc3Cl)c3ccccn3)[C@@H]2CO)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C34H29ClF6N2O6/c35-26-14-23(46)6-4-17(26)9-18(27-3-1-2-8-42-27)5-7-28(47)29-19(15-44)10-24-30(25(29)16-45)32(49)43(31(24)48)22-12-20(33(36,37)38)11-21(13-22)34(39,40)41/h1-4,6,8-9,11-14,24-25,28,30,44-47H,5,7,10,15-16H2/b18-9-/t24-,25+,28-,30-/m1/s1
• InChIKey: NTOVUJCHVCBQQH-KJQNVWNBSA-N
• XLogP: 6.27
• TPSA: 131.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.06
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 135779588) is (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2[C@@H](CC(CO)=C([C@H](O)CC/C(=C/c3ccc(O)cc3Cl)c3ccccn3)[C@@H]2CO)C(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is NTOVUJCHVCBQQH-KJQNVWNBSA-N. The full InChI is InChI=1S/C34H29ClF6N2O6/c35-26-14-23(46)6-4-17(26)9-18(27-3-1-2-8-42-27)5-7-28(47)29-19(15-44)10-24-30(25(29)16-45)32(49)43(31(24)48)22-12-20(33(36,37)38)11-21(13-22)34(39,40)41/h1-4,6,8-9,11-14,24-25,28,30,44-47H,5,7,10,15-16H2/b18-9-/t24-,25+,28-,30-/m1/s1.

What are the key properties of (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 711.06 g/mol, XLogP of 6.27, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 135779588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).